Basic information
- CAS
4835-65-8- Standard SMILES
CC=C1CN(C)C2Cc3c([nH]c4ccccc34)C(c3cc4[nH]c5c(c4cc3OC)CCN3CC4CC(C(C)O)C3C5(C(=O)OC)C4)CC1C2C(=O)OC- InChIKey
UIEKMUULTFWIHX-UHFFFAOYSA-N- Molecular formula
- C43H52N4O6
- Average molar mass
- 720.9 g/mol
- Monoisotopic mass
- 720.38868539
Overview
Methyl 6-(15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl)-17-(1-hydroxyethyl)-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate has been reported in Tabernaemontana arborea, Tabernaemontana brachyantha, and Voacanga africana with data available.
Names & identifiers
- Preferred name
- CID 199861
- IUPAC
- methyl 6-(15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl)-17-(1-hydroxyethyl)-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
Names & synonyms
4835-65-8DTXSID401107085Ibogamine-18-carboxylic acid, 20-hydroxy-12-methoxy-13-[(3I+/-)-17-methoxy-17-oxovobasan-3-yl]-, methyl ester, (20R)-Methyl 6-(15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl)-17-(1-hydroxyethyl)-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
Database identifiers
- CAS
4835-65-8- PubChem CID
- 199861
- DTXSID
DTXSID401107085
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 53
- Formal charge
- 0
- Complexity
- 1,440
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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